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Compound Detail

CHEMBL3126914

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C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126914
Phase Preclinical
Structure Type MOL
InChI Key AXYQBNGZZHNHMF-XIDUGBJDSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
-0.67
ALogP
7
HBA
3
HBD
100.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O4
MW 289.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.64

Activity Summary

IC50 11 meas. best 7.3
EC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 IC50 7.3 7.3 50.0 1
K562
CHEMBL385
 IC50 6.96 6.06 110.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.8 5.815 160.0 2
Hepatitis C virus
CHEMBL379
 EC50 6.64 5.655 230.0 2
HepG2
CHEMBL395
 IC50 6.54 6.54 290.0 1
HL-60
CHEMBL383
 IC50 5.96 5.96 1110.0 1
MRC5
CHEMBL614181
 IC50 5.84 5.84 1440.0 1
CCRF-CEM
CHEMBL382
 IC50 5.25 5.25 5600.0 1
A549
CHEMBL392
 IC50 4.72 4.72 19200.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.37 4.37 42900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ IC50 = 50.0 nM 7.3 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
K562 IC50 = 110.0 nM 6.96 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
NON-PROTEIN TARGET IC50 = 160.0 nM 6.8 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
Hepatitis C virus EC50 = 230.0 nM 6.64 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
HepG2 IC50 = 290.0 nM 6.54 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
HL-60 IC50 = 1110.0 nM 5.96 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
MRC5 IC50 = 1440.0 nM 5.84 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620
CCRF-CEM IC50 = 5600.0 nM 5.25 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
K562 IC50 = 6920.0 nM 5.16 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 14700.0 nM 4.83 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
A549 IC50 = 19200.0 nM 4.72 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
Hepatitis C virus EC50 = 21600.0 nM 4.67 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620
Mycobacterium tuberculosis IC50 = 42900.0 nM 4.37 Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a... 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 Staphylococcus aureus 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 BJ 1
24397620 10.1021/jm4018948 Staphylococcus haemolyticus 1
24397620 10.1021/jm4018948 Candida albicans 1
24397620 10.1021/jm4018948 Candida parapsilosis 1
24397620 10.1021/jm4018948 Pichia kudriavzevii 1
24397620 10.1021/jm4018948 Candida tropicalis 1
24397620 10.1021/jm4018948 Enterococcus faecalis 1
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 MRC5 1
24397620 10.1021/jm4018948 CCRF-CEM 1
24397620 10.1021/jm4018948 A549 1

Data from ChEMBL 36 via Core Engine